Gaussian 16 GINC-BELVIS24 LAMSABHI Optimization 3Agua-solo CONF4 water EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 9 9 15 15 102 (5D, 7F) 6-311+G(d,p) 21 21 C1[X(H6O3)] C1[X(H6O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 47.9982 0 1 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:-2.3969,.1943,.0144;-2.8016,-.2589,.7605;-2.8259,-.1953,-.7535;.1474,-1.1206,-.0478;.8285,-.4309,-.0315;-.6946,-.6384,-.0364;2.2703,.8345,.0305;2.7614,.4864,.7811;2.7857,.5539,-.7318; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4214694/Gau-4947.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4214694/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/3H2O/3Agua-solo/water/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 3Agua-solo CONF4 water 1 2 3 4 5 6 7 8 9 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 1 1 1 4 4 5 7 7 2 3 6 5 6 7 8 9 0.9621 0.962 1.8958 0.9695 0.9703 1.9193 0.9621 0.962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 2 2 3 5 5 5 8 1 1 1 4 7 7 7 3 6 6 6 8 9 9 103.9256 101.0471 101.5972 104.8279 99.7935 100.6362 103.8445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A8 A9 A10 A11 4 1 4 1 5 6 5 6 7 4 7 4 1 7 1 7 -1 -1 -2 -2 184.0528 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 183.6958 178.7299 178.7548 D1 D2 D3 D4 D5 D6 2 2 3 6 6 5 1 1 1 4 4 7 3 4 4 7 7 8 6 5 5 8 9 9 -104.6206 -126.9964 126.5151 127.0462 -127.1049 103.6179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 105 A 102 A 156 105 75.5254290404 9 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 102 RedAO= T EigKep= 1.05D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Berny optimization. local minimum Step number 19 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00273 0.00376 0.00727 0.01154 0.01303 0.01362 0.01677 0.02268 0.05123 0.05270 0.11273 0.13034 0.14996 0.16688 0.52612 0.53314 0.55028 0.55075 0.55442 0.55859 -7.66976272e-08 R1 R2 R3 R4 R5 R6 R7 R8 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 D1 D2 D3 D4 D5 D6 1.82534 1.82531 3.52098 1.84392 1.84406 3.52378 1.82532 1.82530 1.82483 1.92338 1.91425 1.83875 1.92159 1.91181 1.82481 3.17924 3.17866 3.14366 3.14416 -2.06208 -1.90169 2.38905 1.90078 -2.39245 2.05211 0.00002 0.00002 0.00001 0.00005 0.00003 -0.00002 0.00003 0.00003 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00010 0.00005 0.00004 -0.00032 0.00003 0.00002 0.00007 0.00057 -0.00065 -0.00002 0.00026 0.00011 0.00003 -0.00036 -0.00029 -0.00041 -0.00028 -0.00039 -0.00149 -0.00157 0.00039 0.00068 0.00027 0.00000 0.00001 0.00004 0.00006 0.00002 -0.00063 0.00001 0.00001 0.00002 0.00007 -0.00004 0.00000 0.00013 0.00008 0.00005 0.00021 0.00027 0.00029 0.00002 -0.00007 0.00056 0.00057 0.00095 0.00109 0.00018 0.00001 0.00003 -0.00006 0.00011 0.00006 -0.00095 0.00004 0.00003 0.00009 0.00064 -0.00069 -0.00002 0.00039 0.00019 0.00007 -0.00015 -0.00001 -0.00012 -0.00026 -0.00046 -0.00093 -0.00099 0.00135 0.00177 0.00045 1.82535 1.82534 3.52092 1.84403 1.84412 3.52283 1.82535 1.82534 1.82492 1.92402 1.91356 1.83872 1.92198 1.91200 1.82488 3.17910 3.17865 3.14354 3.14390 -2.06255 -1.90262 2.38806 1.90212 -2.39068 2.05255 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000017 0.001678 0.000815 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.651254e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 1 1 1 4 4 5 7 7 2 3 6 5 6 7 8 9 0.9659 0.9659 1.8632 0.9758 0.9758 1.8647 0.9659 0.9659 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 2 2 3 5 5 5 8 1 1 1 4 7 7 7 3 6 6 6 8 9 9 104.5552 110.2016 109.6786 105.3525 110.0991 109.5388 104.5537 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A8 A9 A10 4 1 4 5 6 5 7 4 7 1 7 1 -1 -1 -2 182.1572 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 182.1238 180.1186 D1 D2 D3 D4 D5 2 2 3 6 6 1 1 1 4 4 3 4 4 7 7 6 5 5 8 9 -118.1487 -108.959 136.8826 108.9066 -137.0773 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0039652269 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:-2.3969,.1943,.0145;-2.8016,-.2589,.7605;-2.8259,-.1953,-.7535;.1474,-1.1206,-.0478;.8285,-.4309,-.0315;-.6946,-.6384,-.0364;2.2703,.8345,.0305;2.7614,.4864,.7811;2.7857,.5539,-.7318; 0.000000 0.962138 0.000000 0.962045 1.515507 0.000000 2.864664 3.176854 3.192837 0.000000 3.285803 3.719508 3.732456 0.969506 0.000000 1.895797 2.284465 2.291915 0.970302 1.537179 0.000000 4.710984 5.239551 5.257967 2.887097 1.919306 3.311272 0.000000 5.223135 5.612720 5.834115 3.178451 2.288599 3.725210 0.962146 0.000000 5.248436 5.840023 5.661412 3.198847 2.300173 3.744005 0.962016 1.514650 0.000000 H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:2.3499,-.5604,-.0007;2.8098,-.1996,.7634;2.8305,-.1995,-.7519;.0084,1.09,.0011;-.7603,.4994,-.0111;.7768,.4977,-.0108;-2.3611,-.5595,-.0011;-2.8029,-.1811,.7653;-2.8309,-.1782,-.7491; 15.7972571 2.3724242 2.1023543 -19.13615 -19.13583 -19.10620 -1.02694 -1.02536 -0.99457 -0.53814 -0.53766 -0.52030 -0.41952 -0.40909 -0.38518 -0.33193 -0.33012 -0.31127 0.02034 0.04209 0.10139 0.11020 0.11428 0.12439 0.13618 0.15125 0.17012 0.19307 0.19499 0.19906 0.20032 0.21769 0.25272 0.26427 0.34205 0.36900 0.48138 0.49845 0.50961 0.52142 0.59275 0.61855 0.91531 0.94117 0.94402 0.96418 1.00321 1.00965 1.03054 1.03812 1.07334 1.18606 1.25939 1.26118 1.27939 1.28781 1.31364 1.33414 1.35324 1.39005 1.49776 1.53430 1.59676 1.69451 1.70099 1.77728 1.96837 1.97454 2.08591 2.10043 2.19731 2.25465 2.51973 2.54918 2.56000 2.56503 2.65678 2.73409 3.09455 3.10018 3.10090 3.12270 3.13068 3.15742 3.28043 3.31242 3.35241 3.67652 3.68919 3.70494 3.86163 3.87371 3.94724 4.94784 4.98158 4.99490 5.29485 5.35755 5.41887 5.59487 5.59999 5.77395 49.84935 49.86249 49.90827 1-A. 0.0801 0.1550 0.0155 0.1752 3.1010 -29.8380 -16.4393 -0.3040 -0.0168 -0.0364 17.4931 -15.4459 -2.0472 -0.3040 -0.0168 -0.0364 1.5111 -4.0427 0.1085 0.0551 17.4155 -0.0589 0.0343 -2.3343 0.0065 0.0171 -241.0072 -107.7311 -20.1908 -2.8429 0.0913 -0.2181 0.0096 -0.0508 -0.0350 -121.1103 -44.4857 -20.4959 -0.0085 -0.0085 -0.2189 0 0 0 0 0 0 0 0 0 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:-2.3388,.1407,.0027;-2.7587,-.0713,.8464;-2.9411,-.2138,-.6641;.1601,-1.1905,-.1998;.8507,-.5057,-.1207;-.6874,-.7124,-.1264;2.219,.7532,.0202;2.6721,.6575,.8679;2.8985,.5671,-.6406; 0.000000 0.965926 0.000000 0.965912 1.528054 0.000000 2.838616 3.296470 3.284323 0.000000 3.256687 3.761896 3.841597 0.975759 0.000000 1.863223 2.376468 2.369950 0.975834 1.551950 0.000000 4.598837 5.112751 5.294331 2.840008 1.864704 3.258379 0.000000 5.111246 5.479544 5.883347 3.296256 2.376557 3.761877 0.965915 0.000000 5.293894 5.884126 5.891631 3.283677 2.369570 3.841963 0.965909 1.528027 0.000000 H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:2.2991,-.5411,-.04;2.7402,-.534,.8193;2.9457,-.1602,-.648;.0004,1.1227,.0348;-.7755,.5316,.0092;.7765,.5316,.0096;-2.2997,-.5414,-.0402;-2.7393,-.5334,.8199;-2.9459,-.1569,-.6466; 15.3181069 2.4625263 2.1623604 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 105 105 105 105 105 MxSgAt= 9 MxSgA2= 9. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 102 RedAO= T EigKep= 1.24D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 105 105 105 105 105 MxSgAt= 9 MxSgA2= 9. 1 3.15107673e-02 6.09923820e-02 6.11443482e-03 1 2 3 4 5 6 7 8 9 8 1 1 8 1 1 8 1 1 0.003362908 0.001462324 0.000011414 -0.001691520 -0.001018678 0.003842546 -0.001903056 -0.000756829 -0.003927317 0.000667357 -0.004554056 -0.000310614 0.003850762 0.003300330 0.000224127 -0.004334198 0.002037958 0.000221673 -0.003753653 0.000308067 0.000004951 0.001775876 -0.000526413 0.003929833 0.002025524 -0.000252704 -0.003996613 0.004554056 0.002545647 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -229.428490248987 -229.428491151150 -0.000000902163 -229.428491153420 -0.000000002270 -229.428491160395 -0.000000006975 -229.428491160921 -0.000000000526 -229.428491160920 0.000000000001 -229.428491161 6 2.286183738348e+02 -6.947163371042e+02 1.608471950611e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1873612871 LenY= 1873601405 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1645.900S Fri Sep 30 07:49:47 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 O H H O H H O H H -0.620824 0.315226 0.315191 -0.793453 0.384395 0.389360 -0.618313 0.314210 0.314209 -0.00000 -19.13647 -19.13644 -19.10397 -1.02482 -1.02335 -0.98979 -0.53779 -0.53769 -0.51933 -0.42401 -0.40607 -0.37686 -0.33230 -0.33007 -0.30897 0.02117 0.04269 0.09903 0.11082 0.11687 0.12314 0.13683 0.14631 0.16995 0.18776 0.19578 0.20085 0.21538 0.22459 0.25854 0.26786 0.30365 0.34632 0.48054 0.50025 0.51065 0.51594 0.58928 0.61535 0.91312 0.94558 0.94594 0.97004 1.00539 1.01416 1.02544 1.03123 1.07762 1.19774 1.23429 1.26709 1.27534 1.27770 1.31665 1.33818 1.34121 1.39915 1.50262 1.55962 1.62385 1.68612 1.70270 1.77733 1.96464 1.97316 2.08574 2.09291 2.19545 2.25420 2.49831 2.50396 2.56064 2.56483 2.61815 2.73907 3.08316 3.08338 3.09746 3.11929 3.13226 3.16234 3.28797 3.30053 3.33906 3.66692 3.66714 3.70757 3.85713 3.87065 3.92425 4.94978 4.96349 4.97598 5.30204 5.36267 5.38804 5.58864 5.59460 5.74304 49.83874 49.85608 49.90508 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 O H H O H H O H H -0.638555 0.321586 0.320631 -0.806634 0.399505 0.399782 -0.638341 0.321497 0.320529 0.00000 2.35403306e-03 -5.59317946e-01 3.83474971e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0060 -1.4216 0.9747 1.7237 6.9424 -29.0297 -16.8657 -0.0325 -0.0124 -2.2628 19.9267 -16.0454 -3.8814 -0.0325 -0.0124 -2.2628 0.1063 -6.1889 1.6478 0.0125 3.9448 4.0010 0.0107 -3.5209 1.5619 0.0174 -164.9363 -111.1606 -20.6669 -0.3270 -0.0850 -0.0263 -2.6834 -0.0247 -2.7575 -108.4042 -44.0710 -20.5006 -14.4406 -0.0067 -0.0195 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -229.4284912 6.109E-9 2.395E-5 14.342185,-11.7592314,-2.5829537,3.5438273,0.0635989,0.0660916 C01 [X(H6O3)] -0.0687514 0.480477 0.4736141 -0.000002936 0.000011843 -0.000004087 -0.000002707 0.000019049 0.000010290 -0.000001466 -0.000021760 -0.000029583 -0.000009422 -0.000058902 0.000022838 0.000048021 0.000047795 0.000017720 -0.000019884 0.000010639 0.000009337 -0.000034687 -0.000017056 -0.000011958 0.000010465 0.000021931 0.000017564 0.000012615 -0.000013540 -0.000032122 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:-2.3388,.1407,.0027;-2.7587,-.0713,.8464;-2.9411,-.2138,-.6641;.1601,-1.1905,-.1998;.8507,-.5057,-.1207;-.6874,-.7124,-.1264;2.219,.7532,.0202;2.6721,.6575,.8679;2.8985,.5671,-.6406; Gaussian 16 GINC-BELVIS24 LAMSABHI Optimization 3Agua-solo CONF4 water EM64L-G16RevC.01 21 C1[X(H6O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p)Freq 0 0 0 0 0 0 0 0 0 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:-2.3388,.1407,.0027;-2.7587,-.0713,.8464;-2.9411,-.2138,-.6641;.1601,-1.1905,-.1998;.8507,-.5057,-.1207;-.6874,-.7124,-.1264;2.219,.7532,.0202;2.6721,.6575,.8679;2.8985,.5671,-.6406; Optimization 3Agua-solo CONF4 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/3H2O/3Agua-solo/water/CONF4/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 1 1 1 4 4 5 7 7 2 3 6 5 6 7 8 9 0.9659 0.9659 1.8632 0.9758 0.9758 1.8647 0.9659 0.9659 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 2 2 3 5 5 5 8 1 1 1 4 7 7 7 3 6 6 6 8 9 9 104.5552 110.2016 109.6786 105.3525 110.0991 109.5388 104.5537 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A8 A9 A10 A11 4 1 4 1 5 6 5 6 7 4 7 4 1 7 1 7 -1 -1 -2 -2 182.1572 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.1238 180.1186 180.1469 D1 D2 D3 D4 D5 D6 2 2 3 6 6 5 1 1 1 4 4 7 3 4 4 7 7 8 6 5 5 8 9 9 -118.1487 -108.959 136.8826 108.9066 -137.0773 117.5771 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00137 0.00223 0.00260 0.00290 0.00727 0.00976 0.01107 0.01187 0.01274 0.01392 0.01424 0.01692 0.09702 0.09707 0.12896 0.48704 0.48736 0.52398 0.52402 0.52662 0.52680 Angle between quadratic step and forces= 74.13 degrees. 1 2 3 0.00132508 0.00000187 0.00000000 0.00000212 0.00000053 0.00000053 R1 R2 R3 R4 R5 R6 R7 R8 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 D1 D2 D3 D4 D5 D6 1.82534 1.82531 3.52098 1.84392 1.84406 3.52378 1.82532 1.82530 1.82483 1.92338 1.91425 1.83875 1.92159 1.91181 1.82481 3.17924 3.17866 3.14366 3.14416 -2.06208 -1.90169 2.38905 1.90078 -2.39245 2.05211 0.00002 0.00002 0.00001 0.00005 0.00003 -0.00002 0.00003 0.00003 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00004 0.00081 0.00018 0.00004 -0.00195 0.00004 0.00004 0.00009 -0.00053 -0.00116 -0.00001 0.00134 0.00132 0.00012 -0.00032 0.00046 0.00007 -0.00043 0.00113 -0.00114 -0.00021 0.00212 0.00378 0.00226 0.00002 0.00004 0.00081 0.00018 0.00004 -0.00195 0.00004 0.00004 0.00009 -0.00053 -0.00116 -0.00001 0.00134 0.00132 0.00012 -0.00032 0.00046 0.00007 -0.00043 0.00113 -0.00114 -0.00021 0.00212 0.00378 0.00226 1.82536 1.82535 3.52179 1.84409 1.84410 3.52183 1.82536 1.82535 1.82493 1.92285 1.91309 1.83874 1.92293 1.91313 1.82493 3.17893 3.17912 3.14373 3.14372 -2.06095 -1.90284 2.38884 1.90290 -2.38867 2.05437 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000017 0.002986 0.001325 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.962548e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 105 A 102 A 102 156 105 15 15 75.8208916550 9 9 9 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0039211090 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.965926 0.000000 0.965912 1.528054 0.000000 2.838616 3.296470 3.284323 0.000000 3.256687 3.761896 3.841597 0.975759 0.000000 1.863223 2.376468 2.369950 0.975834 1.551950 0.000000 4.598837 5.112751 5.294331 2.840008 1.864704 3.258379 0.000000 5.111246 5.479544 5.883347 3.296256 2.376557 3.761877 0.965915 0.000000 5.293894 5.884126 5.891631 3.283677 2.369570 3.841963 0.965909 1.528027 0.000000 H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:2.2991,-.5411,-.04;2.7402,-.534,.8193;2.9457,-.1602,-.648;.0004,1.1227,.0348;-.7755,.5316,.0092;.7765,.5316,.0096;-2.2997,-.5414,-.0402;-2.7393,-.5334,.8199;-2.9459,-.1569,-.6466; 15.3181069 2.4625263 2.1623604 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 102 RedAO= T EigKep= 1.24D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 105 105 105 105 105 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 1 1 -229.428491160923 -229.428491161 1 2.286183738469e+02 -6.947163373062e+02 1.608471952510e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1873612871 LenY= 1873601405 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 2732 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=21227749. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1887436800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.35D-15 3.33D-09 XBig12= 1.19D+01 1.45D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.35D-15 3.33D-09 XBig12= 5.99D-01 1.77D-01. 27 vectors produced by pass 2 Test12= 4.35D-15 3.33D-09 XBig12= 6.52D-03 2.08D-02. 27 vectors produced by pass 3 Test12= 4.35D-15 3.33D-09 XBig12= 2.17D-05 1.05D-03. 27 vectors produced by pass 4 Test12= 4.35D-15 3.33D-09 XBig12= 8.20D-08 1.06D-04. 11 vectors produced by pass 5 Test12= 4.35D-15 3.33D-09 XBig12= 1.44D-10 2.38D-06. 3 vectors produced by pass 6 Test12= 4.35D-15 3.33D-09 XBig12= 6.14D-14 5.31D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 149 with 30 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 29.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 31.642 -0.003 27.790 -0.001 -0.387 28.518 29.705 -0.005 25.323 -0.001 -0.764 27.251 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT376.700S Fri Sep 30 07:50:35 2022 -19.13647 -19.13644 -19.10397 -1.02482 -1.02335 -0.98979 -0.53779 -0.53769 -0.51933 -0.42401 -0.40607 -0.37686 -0.33230 -0.33007 -0.30897 0.02117 0.04269 0.09903 0.11082 0.11687 0.12314 0.13683 0.14631 0.16995 0.18776 0.19578 0.20085 0.21538 0.22459 0.25854 0.26786 0.30365 0.34632 0.48054 0.50025 0.51065 0.51594 0.58928 0.61535 0.91312 0.94558 0.94594 0.97004 1.00539 1.01416 1.02544 1.03123 1.07762 1.19774 1.23429 1.26709 1.27534 1.27770 1.31665 1.33818 1.34121 1.39915 1.50262 1.55962 1.62385 1.68612 1.70270 1.77733 1.96464 1.97316 2.08574 2.09291 2.19545 2.25420 2.49831 2.50396 2.56064 2.56483 2.61815 2.73907 3.08316 3.08338 3.09746 3.11929 3.13226 3.16234 3.28797 3.30053 3.33906 3.66692 3.66714 3.70757 3.85713 3.87065 3.92425 4.94978 4.96349 4.97598 5.30204 5.36267 5.38804 5.58864 5.59460 5.74304 49.83874 49.85608 49.90508 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 O H H O H H O H H -0.638555 0.321586 0.320631 -0.806634 0.399505 0.399782 -0.638341 0.321497 0.320529 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 7 O O O 0.003662 -0.007346 0.003685 0.00000 2.35411598e-03 -5.59317851e-01 3.83474965e-01 3.16424295e+01 -3.43586368e-03 2.77903767e+01 -5.64439352e-04 -3.86928989e-01 2.85177078e+01 -16.9522 -2.2294 -0.0009 0.0007 0.0011 5.9749 51.5186 161.6311 166.4207 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 51.4214 160.3843 164.5248 183.6091 201.8896 217.3341 240.3313 253.4254 254.8372 499.7006 605.5991 625.1217 1597.6392 1599.6539 1623.9594 3544.4526 3594.5138 3779.6545 3779.8917 3859.0410 3859.1835 5.3134 1.0498 1.0564 3.7017 7.2282 1.1270 1.2290 1.0718 1.1097 1.0380 1.0560 1.0232 1.0828 1.0817 1.0702 1.0476 1.0860 1.0461 1.0462 1.0817 1.0817 0.0083 0.0159 0.0168 0.0735 0.1736 0.0314 0.0418 0.0406 0.0425 0.1527 0.2282 0.2356 1.6283 1.6308 1.6630 7.7541 8.2676 8.8046 8.8070 9.4915 9.4922 24.4593 78.2534 134.2334 19.7733 26.8098 106.3953 438.6892 51.0350 297.4108 123.2537 523.2240 3.4097 81.0713 215.6722 63.5264 405.6679 1108.9901 28.5015 67.0825 164.3113 180.7366 0.31 0.11 0.00 0.28 0.21 0.02 0.20 0.36 0.04 0.00 -0.27 -0.02 -0.01 -0.25 -0.01 0.01 -0.25 -0.01 -0.31 0.11 0.01 -0.28 0.22 0.02 -0.20 0.35 0.04 0.00 -0.00 0.03 0.23 0.60 -0.09 -0.09 -0.59 -0.44 -0.00 0.00 0.03 0.01 -0.02 0.02 0.01 0.03 -0.05 -0.01 -0.00 -0.03 0.01 -0.10 -0.01 -0.01 0.12 0.04 0.01 -0.00 -0.02 0.05 0.08 -0.04 -0.02 -0.05 -0.09 0.00 0.01 0.05 -0.01 0.03 -0.05 -0.01 -0.01 0.01 -0.01 -0.01 0.02 -0.23 0.61 -0.10 0.10 -0.56 -0.45 0.19 -0.12 -0.01 0.15 -0.35 0.02 0.35 -0.27 0.07 0.01 0.28 0.00 0.02 0.27 -0.02 -0.01 0.27 -0.02 -0.19 -0.12 -0.01 -0.16 -0.33 0.02 -0.34 -0.26 0.06 -0.25 0.20 0.00 -0.22 -0.09 -0.00 -0.05 -0.14 -0.01 0.46 -0.01 -0.00 0.46 0.02 -0.03 0.46 -0.04 0.03 -0.24 -0.20 -0.00 -0.20 0.10 0.01 -0.04 0.16 0.01 -0.01 -0.05 0.01 0.05 0.38 -0.02 -0.37 0.48 -0.05 0.06 0.00 0.00 -0.05 0.15 -0.04 -0.05 -0.15 0.05 -0.01 0.04 -0.01 0.04 -0.34 0.01 -0.34 -0.44 0.04 0.02 -0.07 0.01 0.18 0.19 -0.08 -0.38 0.45 -0.08 -0.00 0.06 -0.01 0.02 0.02 0.12 -0.01 0.04 0.11 -0.02 -0.08 0.01 -0.17 0.22 -0.07 0.41 0.51 -0.08 -0.01 0.02 0.04 0.51 -0.41 -0.22 -0.25 0.01 -0.22 -0.01 -0.00 -0.00 0.00 -0.02 -0.17 0.00 0.01 0.21 -0.01 -0.01 -0.04 0.39 0.29 0.17 -0.22 -0.04 0.17 0.01 -0.04 -0.02 -0.36 0.37 0.17 0.12 0.09 0.16 -0.00 0.01 0.03 0.01 0.01 -0.19 -0.00 0.02 -0.13 -0.02 -0.04 -0.04 0.49 0.47 0.22 -0.18 0.09 0.22 0.01 0.02 0.00 0.02 -0.07 -0.01 0.06 -0.10 -0.01 0.03 -0.00 -0.00 -0.40 0.56 0.09 -0.40 -0.56 -0.09 0.01 -0.02 -0.00 0.02 0.07 0.01 0.06 0.10 0.01 0.00 -0.00 -0.02 -0.11 0.10 0.04 0.09 -0.08 0.02 0.00 0.00 -0.05 -0.00 -0.03 0.70 0.01 -0.02 0.66 -0.00 -0.00 -0.02 0.12 0.10 0.04 -0.10 -0.08 0.02 0.00 0.00 -0.02 -0.11 0.09 0.03 0.09 -0.08 0.02 -0.00 0.00 -0.00 -0.04 0.08 -0.66 -0.04 -0.08 0.70 0.00 -0.00 0.02 -0.10 -0.09 -0.03 0.09 0.08 -0.02 -0.05 -0.02 -0.01 0.40 0.20 -0.21 0.32 0.05 0.37 0.00 -0.02 -0.00 -0.12 0.16 0.00 0.12 0.16 0.00 0.04 -0.02 -0.01 -0.38 0.19 -0.20 -0.30 0.05 0.35 -0.04 -0.01 -0.01 0.40 0.20 -0.21 0.32 0.05 0.37 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.05 0.02 0.01 0.41 -0.21 0.22 0.33 -0.05 -0.39 0.01 0.00 0.00 -0.12 -0.05 0.06 -0.10 -0.00 -0.11 -0.00 -0.06 -0.00 -0.42 0.53 0.02 0.42 0.53 0.02 -0.01 0.00 0.00 0.12 -0.05 0.06 0.10 -0.00 -0.11 -0.00 -0.00 -0.00 0.01 -0.00 0.02 0.02 0.01 -0.01 -0.00 0.05 0.00 -0.57 -0.40 -0.02 0.59 -0.41 -0.02 0.00 -0.00 -0.00 -0.01 -0.00 0.02 -0.02 0.01 -0.01 -0.00 -0.00 -0.00 0.02 -0.00 0.03 0.02 0.01 -0.02 -0.07 -0.00 -0.00 0.57 0.43 0.02 0.55 -0.42 -0.02 -0.00 0.00 0.00 0.02 0.00 -0.03 0.02 -0.01 0.02 -0.04 -0.01 -0.01 0.24 -0.01 0.53 0.38 0.23 -0.40 0.00 -0.00 -0.00 0.02 0.01 0.00 -0.04 0.02 0.00 0.03 -0.01 -0.01 -0.15 -0.01 0.34 -0.25 0.15 -0.26 0.03 0.01 0.01 -0.15 0.01 -0.34 -0.24 -0.15 0.26 -0.00 -0.00 -0.00 0.04 0.03 0.00 0.03 -0.02 -0.00 0.04 -0.01 -0.01 -0.24 -0.01 0.53 -0.38 0.24 -0.40 0.01 0.02 -0.07 0.33 0.00 0.64 -0.47 -0.27 0.44 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.02 -0.01 0.01 -0.01 0.00 0.00 -0.00 0.01 0.00 0.02 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.02 -0.07 -0.33 0.01 0.64 0.47 -0.28 0.43 8 1 1 8 1 1 8 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 8 1 1 8 1 1 8 1 1 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 54.03169 117.81751 732.88199 834.61628 1.0 -6.0E-5 -2.0E-5 6.0E-5 0.99973 -0.02304 2.0E-5 0.02304 0.99973 asymmetric 1 0.73515 0.11818 0.10378 15.31811 2.46253 2.16236 183603.9 73.98 230.76 236.71 264.17 290.47 312.70 345.78 364.62 366.65 718.96 871.32 899.41 2298.65 2301.55 2336.52 5099.68 5171.70 5438.08 5438.42 5552.30 5552.50 0.069931 0.078517 0.079461 0.038320 -229.358560 -229.349974 -229.349030 -229.390172 49.270 25.923 86.590 0.000 0.000 0.000 0.889 2.981 37.883 0.889 2.981 25.780 47.493 19.962 22.926 1 0.596 1.977 4.762 2 0.622 1.891 2.545 3 0.623 1.886 2.497 4 0.631 1.862 2.291 5 0.639 1.837 2.116 6 0.646 1.815 1.981 7 0.657 1.779 1.800 8 0.665 1.757 1.707 9 0.665 1.755 1.697 10 0.855 1.251 0.659 11 0.964 1.020 0.440 0.236714e-17 -17.625777 -40.584851 0.346920e+15 14.540229 33.480115 0.157792e-29 -29.801915 -68.621444 1 0.401961e+01 0.604184 1.391185 2 0.126036e+01 0.100494 0.231395 3 0.122705e+01 0.088863 0.204614 4 0.109253e+01 0.038433 0.088495 5 0.986928e+00 -0.005715 -0.013158 6 0.911147e+00 -0.040411 -0.093051 7 0.815753e+00 -0.088441 -0.203644 8 0.768877e+00 -0.114143 -0.262824 9 0.764098e+00 -0.116851 -0.269059 10 0.328990e+00 -0.482817 -1.111728 11 0.245144e+00 -0.610579 -1.405910 0.231255e+03 2.364092 5.443522 1 0.455059e+01 0.658068 1.515257 2 0.185591e+01 0.268558 0.618377 3 0.182501e+01 0.261266 0.601586 4 0.170151e+01 0.230834 0.531514 5 0.160636e+01 0.205842 0.473969 6 0.153932e+01 0.187329 0.431342 7 0.145679e+01 0.163398 0.376237 8 0.141715e+01 0.151417 0.348651 9 0.141315e+01 0.150189 0.345822 10 0.109853e+01 0.040811 0.093970 11 0.105686e+01 0.024018 0.055304 0.100000e+01 0.000000 0.000000 0.156109e+08 7.193427 16.563477 0.960973e+05 4.982711 11.473116 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0060 -1.4216 0.9747 1.7237 6.9424 -29.0297 -16.8657 -0.0325 -0.0124 -2.2628 19.9267 -16.0454 -3.8814 -0.0325 -0.0124 -2.2628 0.1063 -6.1889 1.6478 0.0125 3.9448 4.0010 0.0107 -3.5209 1.5619 0.0174 -164.9363 -111.1606 -20.6669 -0.3271 -0.0850 -0.0263 -2.6834 -0.0247 -2.7575 -108.4042 -44.0710 -20.5006 -14.4406 -0.0067 -0.0195 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -229.4284912 1.291E-9 2.395E-5 0.069931 0.078517 -229.3499742 -229.34903 -229.3901716 14.3421851,-11.7592314,-2.5829537,3.5438273,0.063599,0.0660915 C01 [X(H6O3)] -0.0687515 0.4804769 0.4736141 -0.8230557 0.1980326 -0.0090813 0.2027841 -0.8354993 -0.0171798 -0.0079441 -0.016002 -0.73718 0.3311799 -0.0461142 0.0586353 -0.0535001 0.419872 0.0303894 0.015176 0.0123552 0.3769683 0.3180359 -0.057177 -0.033305 -0.0603455 0.414324 -0.0207061 0.0098783 -0.004755 0.3944428 -1.2057924 -0.0552001 -0.0037446 -0.0552338 -0.7997817 0.021326 -0.003408 0.0190738 -0.9768854 0.6906691 0.2767724 0.0344953 0.216201 0.4858805 0.0044755 0.0277103 0.0060159 0.4546991 0.8035375 -0.1908786 -0.0320943 -0.1304106 0.3750337 -0.0058195 -0.0258789 -0.0030056 0.4541483 -0.7225056 -0.1679235 0.0134713 -0.1723859 -0.9358682 -0.0157522 0.0121057 -0.0149541 -0.7370594 0.3130813 0.0172084 -0.065123 0.024449 0.4388665 0.0143109 -0.018479 0.0081539 0.3761808 0.29485 0.02528 0.0367463 0.0284419 0.4371724 -0.0110442 -0.0091602 -0.0068822 0.3946855 31.5733449|0.518402|27.7501485|-0.0206814|0.2408292|28.6270206 -0.000002930 0.000011852 -0.000004096 -0.000002713 0.000019044 0.000010304 -0.000001466 -0.000021763 -0.000029588 -0.000009424 -0.000058900 0.000022837 0.000048019 0.000047794 0.000017720 -0.000019881 0.000010637 0.000009337 -0.000034679 -0.000017053 -0.000011957 0.000010463 0.000021930 0.000017559 0.000012611 -0.000013541 -0.000032117 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:-2.3388,.1407,.0027;-2.7587,-.0713,.8464;-2.9411,-.2138,-.6641;.1601,-1.1905,-.1998;.8507,-.5057,-.1207;-.6874,-.7124,-.1264;2.219,.7532,.0202;2.6721,.6575,.8679;2.8985,.5671,-.6406; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 C1[X(H6O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:-2.3388,.1407,.0027;-2.7587,-.0713,.8464;-2.9411,-.2138,-.6641;.1601,-1.1905,-.1998;.8507,-.5057,-.1207;-.6874,-.7124,-.1264;2.219,.7532,.0202;2.6721,.6575,.8679;2.8985,.5671,-.6406; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/3H2O/3Agua-solo/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 3Agua-solo CONF4 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 105 A 102 A 102 156 105 15 15 75.8208916550 9 9 9 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0039211090 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965926 0.000000 0.965912 1.528054 0.000000 2.838616 3.296470 3.284323 0.000000 3.256687 3.761896 3.841597 0.975759 0.000000 1.863223 2.376468 2.369950 0.975834 1.551950 0.000000 4.598837 5.112751 5.294331 2.840008 1.864704 3.258379 0.000000 5.111246 5.479544 5.883347 3.296256 2.376557 3.761877 0.965915 0.000000 5.293894 5.884126 5.891631 3.283677 2.369570 3.841963 0.965909 1.528027 0.000000 H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:2.2991,-.5411,-.04;2.7402,-.534,.8193;2.9457,-.1602,-.648;.0004,1.1227,.0348;-.7755,.5316,.0092;.7765,.5316,.0096;-2.2997,-.5414,-.0402;-2.7393,-.5334,.8199;-2.9459,-.1569,-.6466; 15.3181069 2.4625263 2.1623604 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 102 RedAO= T EigKep= 1.24D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 105 105 105 105 105 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 1 1 -229.428491160923 -229.428491161 1 2.286183738340e+02 -6.947163372976e+02 1.608471952553e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1873612871 LenY= 1873601405 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. PT32.100S Fri Sep 30 07:50:39 2022 -19.13647 -19.13644 -19.10397 -1.02482 -1.02335 -0.98979 -0.53779 -0.53769 -0.51933 -0.42401 -0.40607 -0.37686 -0.33230 -0.33007 -0.30897 0.02117 0.04269 0.09903 0.11082 0.11687 0.12314 0.13683 0.14631 0.16995 0.18776 0.19578 0.20085 0.21538 0.22459 0.25854 0.26786 0.30365 0.34632 0.48054 0.50025 0.51065 0.51594 0.58928 0.61535 0.91312 0.94558 0.94594 0.97004 1.00539 1.01416 1.02544 1.03123 1.07762 1.19774 1.23429 1.26709 1.27534 1.27770 1.31665 1.33818 1.34121 1.39915 1.50262 1.55962 1.62385 1.68612 1.70270 1.77733 1.96464 1.97316 2.08574 2.09291 2.19545 2.25420 2.49831 2.50396 2.56064 2.56483 2.61815 2.73907 3.08316 3.08338 3.09746 3.11929 3.13226 3.16234 3.28797 3.30053 3.33906 3.66692 3.66714 3.70757 3.85713 3.87065 3.92425 4.94978 4.96349 4.97598 5.30204 5.36267 5.38804 5.58864 5.59460 5.74304 49.83874 49.85608 49.90508 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 O H H O H H O H H -0.638555 0.321586 0.320631 -0.806634 0.399505 0.399782 -0.638341 0.321497 0.320529 0.00000 0.0060 -1.4216 0.9747 1.7237 6.9424 -29.0297 -16.8657 -0.0325 -0.0124 -2.2628 19.9267 -16.0454 -3.8814 -0.0325 -0.0124 -2.2628 0.1063 -6.1889 1.6478 0.0125 3.9448 4.0010 0.0107 -3.5209 1.5619 0.0174 -164.9363 -111.1606 -20.6669 -0.3270 -0.0850 -0.0262 -2.6834 -0.0247 -2.7575 -108.4042 -44.0710 -20.5006 -14.4406 -0.0067 -0.0195 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS24 LAMSABHI 30-Sep-2022 0 Wavefunction 3Agua-solo CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-229.4284912 RMSD=9.595e-10 Dipole=-0.0687514,0.4804769,0.4736141 Quadrupole=14.342185,-11.7592314,-2.5829536,3.5438271,0.0635991,0.0660915 PG=C01 [X(H6O3)] 0 -2.3388203506 0.1407342422 0.0027177291 0 -2.7587288662 -0.0712610746 0.8463691457 0 -2.94108683 -0.2137700041 -0.6640564831 0 0.1600874742 -1.1904952153 -0.1998322471 0 0.8506756885 -0.5057037935 -0.120749771 0 -0.68743604 -0.7124124278 -0.1263956794 0 2.2190136771 0.7532244442 0.0202159277 0 2.6720945272 0.6575037636 0.8678878906 0 2.8985137288 0.5671477077 -0.6405675474 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 C1[X(H6O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:-2.3388,.1407,.0027;-2.7587,-.0713,.8464;-2.9411,-.2138,-.6641;.1601,-1.1905,-.1998;.8507,-.5057,-.1207;-.6874,-.7124,-.1264;2.219,.7532,.0202;2.6721,.6575,.8679;2.8985,.5671,-.6406; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/3H2O/3Agua-solo/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 3Agua-solo CONF4 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 105 A 102 A 102 156 105 15 15 75.8208916550 9 9 9 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0039211090 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965926 0.000000 0.965912 1.528054 0.000000 2.838616 3.296470 3.284323 0.000000 3.256687 3.761896 3.841597 0.975759 0.000000 1.863223 2.376468 2.369950 0.975834 1.551950 0.000000 4.598837 5.112751 5.294331 2.840008 1.864704 3.258379 0.000000 5.111246 5.479544 5.883347 3.296256 2.376557 3.761877 0.965915 0.000000 5.293894 5.884126 5.891631 3.283677 2.369570 3.841963 0.965909 1.528027 0.000000 H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:2.2991,-.5411,-.04;2.7402,-.534,.8193;2.9457,-.1602,-.648;.0004,1.1227,.0348;-.7755,.5316,.0092;.7765,.5316,.0096;-2.2997,-.5414,-.0402;-2.7393,-.5334,.8199;-2.9459,-.1569,-.6466; 15.3181069 2.4625263 2.1623604 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 102 RedAO= T EigKep= 1.24D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 105 105 105 105 105 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 1 1 -229.428491160923 -229.428491161 1 2.286183738340e+02 -6.947163372976e+02 1.608471952553e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1873612871 LenY= 1873601405 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 1 Singlet-A 7.9167 156.61 0.0543 0.000 15 16 0.70083 -229.137557700 2 Singlet-A 8.3445 148.58 0.0557 0.000 13 17 0.30809 14 16 0.63132 3 Singlet-A 8.4231 147.20 0.1624 0.000 13 16 0.61175 14 17 0.34649 4 Singlet-A 8.6908 142.66 0.0003 0.000 15 17 0.70340 5 Singlet-A 9.2422 134.15 0.0005 0.000 12 16 -0.16339 13 16 -0.34721 14 17 0.58130 6 Singlet-A 9.3221 133.00 0.0004 0.000 13 17 0.62261 14 16 -0.31225 7 Singlet-A 9.7579 127.06 0.0112 0.000 11 17 0.10369 12 16 0.67060 14 17 0.16103 8 Singlet-A 9.9735 124.31 0.0544 0.000 15 18 0.67832 15 20 -0.15836 9 Singlet-A 10.2556 120.89 0.2171 0.000 10 17 -0.14116 11 16 0.46433 12 17 0.49565 14 18 0.10864 10 Singlet-A 10.4924 118.17 0.0114 0.000 15 18 0.14974 15 19 0.43426 15 20 0.52036 11 Singlet-A 10.5511 117.51 0.0001 0.000 13 21 -0.40276 14 18 -0.11636 14 19 0.53705 14 23 -0.13517 12 Singlet-A 10.5668 117.33 0.0006 0.000 13 18 -0.10694 13 19 0.46939 13 23 -0.12464 14 21 -0.42873 15 19 -0.10868 15 20 0.19099 13 Singlet-A 10.6091 116.87 0.0084 0.000 13 19 0.18101 14 21 -0.12264 15 19 0.51441 15 20 -0.38874 14 Singlet-A 10.6662 116.24 0.0395 0.000 10 17 -0.12042 11 16 0.45450 12 17 -0.37529 14 18 -0.31236 14 20 -0.14098 15 Singlet-A 10.7997 114.80 0.0030 0.000 10 16 -0.34778 11 17 0.34528 13 18 0.45923 16 Singlet-A 10.8169 114.62 0.0142 0.000 11 16 0.19267 12 17 -0.32413 14 18 0.52384 14 19 0.10996 14 20 0.21965 17 Singlet-A 10.8423 114.35 0.0796 0.000 10 16 0.38560 11 17 -0.26257 13 18 0.43986 13 20 0.23043 18 Singlet-A 10.8929 113.82 0.0031 0.000 15 21 0.63497 15 22 -0.29504 19 Singlet-A 11.0792 111.91 0.0036 0.000 15 21 0.30210 15 22 0.62945 20 Singlet-A 11.1231 111.47 0.0036 0.000 13 22 0.12911 14 18 -0.27064 14 20 0.61025 PT401.500S Fri Sep 30 07:51:31 2022 -19.13647 -19.13644 -19.10397 -1.02482 -1.02335 -0.98979 -0.53779 -0.53769 -0.51933 -0.42401 -0.40607 -0.37686 -0.33230 -0.33007 -0.30897 0.02117 0.04269 0.09903 0.11082 0.11687 0.12314 0.13683 0.14631 0.16995 0.18776 0.19578 0.20085 0.21538 0.22459 0.25854 0.26786 0.30365 0.34632 0.48054 0.50025 0.51065 0.51594 0.58928 0.61535 0.91312 0.94558 0.94594 0.97004 1.00539 1.01416 1.02544 1.03123 1.07762 1.19774 1.23429 1.26709 1.27534 1.27770 1.31665 1.33818 1.34121 1.39915 1.50262 1.55962 1.62385 1.68612 1.70270 1.77733 1.96464 1.97316 2.08574 2.09291 2.19545 2.25420 2.49831 2.50396 2.56064 2.56483 2.61815 2.73907 3.08316 3.08338 3.09746 3.11929 3.13226 3.16234 3.28797 3.30053 3.33906 3.66692 3.66714 3.70757 3.85713 3.87065 3.92425 4.94978 4.96349 4.97598 5.30204 5.36267 5.38804 5.58864 5.59460 5.74304 49.83874 49.85608 49.90508 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 O H H O H H O H H -0.638555 0.321586 0.320631 -0.806634 0.399505 0.399782 -0.638341 0.321497 0.320529 0.00000 0.0060 -1.4216 0.9747 1.7237 6.9424 -29.0297 -16.8657 -0.0325 -0.0124 -2.2628 19.9267 -16.0454 -3.8814 -0.0325 -0.0124 -2.2628 0.1063 -6.1889 1.6478 0.0125 3.9448 4.0010 0.0107 -3.5209 1.5619 0.0174 -164.9363 -111.1606 -20.6669 -0.3270 -0.0850 -0.0262 -2.6834 -0.0247 -2.7575 -108.4042 -44.0710 -20.5006 -14.4406 -0.0067 -0.0195 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS24 LAMSABHI 30-Sep-2022 0 Electronic spectrum 3Agua-solo CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-229.4284912 RMSD=9.595e-10 PG=C01 [X(H6O3)] 0 -2.3388203506 0.1407342422 0.0027177291 0 -2.7587288662 -0.0712610746 0.8463691457 0 -2.94108683 -0.2137700041 -0.6640564831 0 0.1600874742 -1.1904952153 -0.1998322471 0 0.8506756885 -0.5057037935 -0.120749771 0 -0.68743604 -0.7124124278 -0.1263956794 0 2.2190136771 0.7532244442 0.0202159277 0 2.6720945272 0.6575037636 0.8678878906 0 2.8985137288 0.5671477077 -0.6405675474 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 C1[X(H6O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:-2.3388,.1407,.0027;-2.7587,-.0713,.8464;-2.9411,-.2138,-.6641;.1601,-1.1905,-.1998;.8507,-.5057,-.1207;-.6874,-.7124,-.1264;2.219,.7532,.0202;2.6721,.6575,.8679;2.8985,.5671,-.6406; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/3H2O/3Agua-solo/water/C #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 3Agua-solo CONF4 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 189 A 171 A 171 240 189 15 15 75.8208916550 9 9 9 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0039211090 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965926 0.000000 0.965912 1.528054 0.000000 2.838616 3.296470 3.284323 0.000000 3.256687 3.761896 3.841597 0.975759 0.000000 1.863223 2.376468 2.369950 0.975834 1.551950 0.000000 4.598837 5.112751 5.294331 2.840008 1.864704 3.258379 0.000000 5.111246 5.479544 5.883347 3.296256 2.376557 3.761877 0.965915 0.000000 5.293894 5.884126 5.891631 3.283677 2.369570 3.841963 0.965909 1.528027 0.000000 H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:2.2991,-.5411,-.04;2.7402,-.534,.8193;2.9457,-.1602,-.648;.0004,1.1227,.0348;-.7755,.5316,.0092;.7765,.5316,.0096;-2.2997,-.5414,-.0402;-2.7393,-.5334,.8199;-2.9459,-.1569,-.6466; 15.3181069 2.4625263 2.1623604 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 171 RedAO= T EigKep= 7.11D-04 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 189 189 189 189 189 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 1 1 -229.430831985774 -229.433774011888 -0.002942026114 -229.436811175884 -0.003037163995 -229.436816524395 -0.000005348512 -229.436820757146 -0.000004232750 -229.436820784181 -0.000000027035 -229.436820784160 0.000000000020 -229.436820784338 -0.000000000178 -229.436820784 8 2.286007328441e+02 -6.947371765975e+02 1.608773459216e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1779221279 LenY= 1779185117 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. PT113.100S Fri Sep 30 07:51:47 2022 -19.13618 -19.13615 -19.10406 -1.02373 -1.02225 -0.98870 -0.53662 -0.53652 -0.51823 -0.42429 -0.40637 -0.37742 -0.33273 -0.33044 -0.30957 0.02033 0.04178 0.09679 0.10815 0.11582 0.12062 0.13595 0.14585 0.16964 0.18652 0.19491 0.19884 0.21332 0.22290 0.25757 0.26601 0.29847 0.33716 0.46916 0.48596 0.49775 0.50077 0.53363 0.55283 0.57706 0.60472 0.61339 0.64081 0.72189 0.72791 0.73540 0.77526 0.79568 0.80825 0.82867 0.85577 0.88365 0.91215 0.95857 0.96926 0.98785 0.99950 1.00518 1.01096 1.03055 1.07356 1.09787 1.12164 1.12319 1.15109 1.16682 1.19342 1.19965 1.28618 1.29013 1.35808 1.44093 1.44628 1.44662 1.49779 1.56537 1.57290 1.58006 1.58713 1.68833 1.69623 1.84236 2.12129 2.13314 2.65299 2.67936 2.68806 2.69505 2.76441 2.76623 3.03024 3.07555 3.08427 3.11291 3.15351 3.21524 3.25199 3.27962 3.28808 3.34640 3.35876 3.45628 3.46913 3.49589 3.49758 3.65402 3.66111 3.84158 3.97633 3.99607 3.99974 4.01353 4.13815 4.19907 4.21497 4.22310 4.34508 4.55890 4.55906 4.69712 4.76113 4.76444 4.84586 5.00802 5.03594 5.05027 5.05718 5.09221 5.09488 5.18734 5.21456 5.21974 5.25510 5.32461 5.35785 5.36499 5.42516 5.43929 5.46648 5.58291 5.58712 5.59526 5.65260 5.66521 5.72063 5.72085 5.85725 6.87345 6.91693 6.98830 6.98846 7.05264 7.05767 14.33101 14.35358 14.36409 14.36643 14.37190 14.37673 14.39484 14.41281 14.42133 14.63611 14.64327 14.66064 15.07106 15.07185 15.08822 49.94519 49.95058 50.01047 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 O H H O H H O H H -0.607713 0.302245 0.301896 -0.865263 0.435939 0.436407 -0.607553 0.302180 0.301862 -0.00000 0.0060 -1.3927 0.9191 1.6686 6.0449 -28.4215 -16.8340 -0.0314 -0.0117 -2.1972 19.1151 -15.3513 -3.7638 -0.0314 -0.0117 -2.1972 0.1072 -5.5319 1.6465 0.0110 3.9012 3.6826 0.0108 -3.4612 1.5126 0.0168 -177.4333 -108.1601 -20.5960 -0.3213 -0.0803 -0.0222 -2.4824 -0.0245 -2.6886 -108.2027 -43.8938 -20.1656 -14.3208 -0.0056 -0.0191 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS24 LAMSABHI 30-Sep-2022 0 Single Point 3Agua-solo CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-229.4368208 RMSD=9.067e-09 Dipole=-0.0676561,0.4730834,0.4501082 Quadrupole=13.7584506,-11.2590597,-2.499391,3.3963909,0.0571152,0.0919464 PG=C01 [X(H6O3)] 0 -2.3388203506 0.1407342422 0.0027177291 0 -2.7587288662 -0.0712610746 0.8463691457 0 -2.94108683 -0.2137700041 -0.6640564831 0 0.1600874742 -1.1904952153 -0.1998322471 0 0.8506756885 -0.5057037935 -0.120749771 0 -0.68743604 -0.7124124278 -0.1263956794 0 2.2190136771 0.7532244442 0.0202159277 0 2.6720945272 0.6575037636 0.8678878906 0 2.8985137288 0.5671477077 -0.6405675474